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| Autors principals: | , , , |
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| Format: | Preprint |
| Publicat: |
2024
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| Matèries: | |
| Accés en línia: | https://arxiv.org/abs/2404.01708 |
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| _version_ | 1866911953127997440 |
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| author | Ouadfel, Mehdi Merabia, Samy Yamaguchi, Yasutaka Joly, Laurent |
| author_facet | Ouadfel, Mehdi Merabia, Samy Yamaguchi, Yasutaka Joly, Laurent |
| contents | Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to gain a better understanding of the molecular origins of thermo-osmosis. In this paper, we start by detailing the multiple contributions to thermo-osmosis. We then showcase three approaches to compute the thermo-osmotic coefficient using molecular dynamics; a first method based on the computation of the interfacial enthalpy excess and Derjaguin's theoretical framework, a second approach based on the computation of the interfacial entropy excess using the so-called dry-surface method, and a novel non-equilibrium method to compute the thermo-osmotic coefficient in a periodic channel. We show that the three methods align with each other, in particular for smooth surfaces. In addition, for a polarized graphene-water interface, we observe large variations of thermo-osmotic responses, and multiple changes in flow direction with increasing surface charge. Overall, this study showcases the versatility of osmotic flows and calls for experimental investigation of thermo-osmotic behavior in the vicinity of charged surfaces. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_01708 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Equilibrium and Non-Equilibrium Molecular Dynamics Simulation of Thermo-Osmosis: Enhanced Effects on Polarized Graphene Surfaces Ouadfel, Mehdi Merabia, Samy Yamaguchi, Yasutaka Joly, Laurent Soft Condensed Matter Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to gain a better understanding of the molecular origins of thermo-osmosis. In this paper, we start by detailing the multiple contributions to thermo-osmosis. We then showcase three approaches to compute the thermo-osmotic coefficient using molecular dynamics; a first method based on the computation of the interfacial enthalpy excess and Derjaguin's theoretical framework, a second approach based on the computation of the interfacial entropy excess using the so-called dry-surface method, and a novel non-equilibrium method to compute the thermo-osmotic coefficient in a periodic channel. We show that the three methods align with each other, in particular for smooth surfaces. In addition, for a polarized graphene-water interface, we observe large variations of thermo-osmotic responses, and multiple changes in flow direction with increasing surface charge. Overall, this study showcases the versatility of osmotic flows and calls for experimental investigation of thermo-osmotic behavior in the vicinity of charged surfaces. |
| title | Equilibrium and Non-Equilibrium Molecular Dynamics Simulation of Thermo-Osmosis: Enhanced Effects on Polarized Graphene Surfaces |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2404.01708 |